N-[(1-methylpiperidin-3-yl)methyl]-2-propanoyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 730932
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)CC)CC2)cc1)NCC1CN(CCC1)C
• Canonical SMILES: CCC(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C19H29N3O3S/c1-3-19(23)22-10-8-16-11-18(7-6-17(16)14-22)26(24,25)20-12-15-5-4-9-21(2)13-15/h6-7,11,15,20H,3-5,8-10,12-14H2,1-2H3
• InChIKey: MRGJEVAAUXEERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-2-propanoyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-[(1-methylpiperidin-3-yl)methyl]-2-propionyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.132144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2815406
• LogD (pH = 7.4): 0.48727152
• Log P: 1.2406317
• 摩尔折射率: 104.0333 cm^3
• 极化性: 40.818974 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.44
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4